Gaussian 09 GINC-KIMIK2077 CBGUSER 000149205 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,20,19,16,14,13,15,17,21,9,8,12,6,5,10,7,11,4,3,22,18,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3s6;s4s5;s4;s7;s10;s5;s6;s11s13;s12s14;s7;s1s11;s10;s12;s17;s2s18s21;s19;s20s23;s8;s9;s13;s14;s15;s16;s17;s19;s20;s21;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10442.inp" -scrdir="/scratch/" chk=000149205.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 23 23 24 18 37 22 38 5 7 8 6 9 10 9 13 8 14 11 17 25 26 12 19 15 18 16 20 15 27 16 28 29 30 21 31 22 23 32 24 33 22 34 24 35 36 1.3687 0.9728 1.3613 0.9726 1.4107 1.4417 1.4147 1.4109 1.4148 1.4414 1.4092 1.3984 1.4093 1.3986 1.419 1.4177 1.0892 1.0892 1.419 1.4177 1.3962 1.4054 1.3962 1.4054 1.391 1.0886 1.3908 1.0886 1.088 1.0885 1.3978 1.087 1.3912 1.3977 1.087 1.3912 1.0887 1.3861 1.0868 1.3862 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 18 22 5 5 7 6 6 9 3 3 9 4 4 8 3 3 11 3 3 6 4 4 5 4 4 12 7 7 15 10 10 16 5 5 15 6 6 16 11 11 13 12 12 14 7 7 21 1 1 11 10 10 23 12 12 24 17 17 22 2 2 18 19 19 24 20 20 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 38 7 8 8 9 10 10 9 13 13 8 14 14 11 17 17 6 25 25 5 26 26 12 19 19 15 18 18 16 20 20 15 27 27 16 28 28 13 29 29 14 30 30 21 31 31 11 22 22 23 32 32 24 33 33 22 34 34 18 21 21 24 35 35 23 36 36 108.6857 109.0746 119.3866 116.2444 124.3689 116.2335 119.3858 124.3807 120.518 119.8224 119.6596 120.5196 119.8194 119.6609 119.1736 124.2317 116.5947 123.2381 119.4709 117.291 123.2463 119.4621 117.2915 119.1766 124.2286 116.5947 119.8432 120.6554 119.5014 119.8432 120.6554 119.5014 121.0153 120.6393 118.3454 121.011 120.6434 118.3455 120.7589 121.5695 117.6716 120.7639 120.7548 118.4813 122.1937 121.1372 116.6691 120.9898 117.9947 121.0155 122.1981 121.1444 116.6575 121.0155 120.535 118.4495 119.9895 119.1196 120.8908 120.9231 119.5258 119.5512 119.9862 119.9158 120.0981 119.5501 120.1802 120.2697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 37 37 38 38 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 10 10 6 6 9 9 3 3 13 13 3 3 9 9 4 4 14 14 4 4 8 8 3 3 17 17 3 3 11 11 4 4 19 19 4 4 12 12 7 7 18 18 7 7 15 15 10 10 20 20 10 10 16 16 5 5 27 27 6 6 28 28 7 7 31 31 1 1 11 11 10 10 32 32 12 12 33 33 17 17 34 34 19 19 35 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 18 18 22 22 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 19 19 19 19 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 24 11 22 18 21 9 13 9 13 11 17 11 17 6 25 6 25 8 14 8 14 5 26 5 26 12 19 12 19 4 26 4 26 15 27 15 27 3 25 3 25 16 28 16 28 15 18 15 18 21 31 21 31 16 20 16 20 23 32 23 32 13 29 13 29 1 22 1 22 14 30 14 30 24 33 24 33 11 29 11 29 12 30 12 30 22 34 22 34 2 21 2 21 24 35 24 35 23 36 23 36 2 18 2 18 20 36 20 36 179.9898 0.013 -179.9979 -0.0072 -179.9814 0.0092 0.009 179.9996 -0.0087 179.9912 -179.9982 0.0016 -0.0093 179.9907 179.9806 -0.0195 0.0177 -179.9728 -179.9955 0.014 -0.0183 179.9846 179.9957 -0.0015 -0.0089 179.9665 179.9767 -0.0479 0.0049 -179.9979 -179.9857 0.0115 -0.0003 179.9972 179.9904 -0.0122 -0.0045 179.9956 179.9861 -0.0138 -0.0097 179.9926 179.9996 0.002 -0.0007 179.9946 179.9994 -0.0053 -179.9942 0.0063 0.0056 -179.9938 -0.0005 179.99 -179.9777 0.0128 -179.9983 0.0073 -0.0223 179.9832 0.0097 179.9947 -179.9856 -0.0006 -179.9759 0.0001 0.0194 179.9954 0.0049 179.9951 -179.9857 0.0044 0.0049 179.9986 179.9955 -0.0108 -0.0094 -179.9949 179.9931 0.0076 0.0002 -179.9902 179.9979 0.0075 -0.0007 179.9998 179.9988 -0.0007 -0.0275 179.9818 179.9957 0.005 0.014 -179.9927 -179.9913 0.002 -0.014 179.9996 179.9921 0.0058 -179.9956 -0.0047 0.0039 179.9948 0.0047 179.9911 -179.9886 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 12347 LenP2D= 39804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.32D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01728 0.01746 0.01790 0.01792 0.01817 0.01843 0.01928 0.01929 0.01929 0.01946 0.01946 0.01976 0.01993 0.01994 0.02001 0.02002 0.02007 0.02062 0.02063 0.02106 0.02108 0.02109 0.02141 0.02143 0.02152 0.02152 0.02178 0.02179 0.02188 0.02188 0.02201 0.02201 0.02204 0.02240 0.02241 0.12181 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16040 0.16104 0.17856 0.21899 0.22005 0.22392 0.22584 0.22719 0.23265 0.23754 0.23918 0.24445 0.24628 0.24666 0.24894 0.25000 0.25000 0.25027 0.25285 0.25634 0.34907 0.34926 0.34967 0.34970 0.34978 0.34996 0.35040 0.35144 0.35163 0.35191 0.35278 0.35328 0.36902 0.37205 0.37764 0.37890 0.39864 0.40112 0.40299 0.40695 0.40951 0.42917 0.43297 0.43385 0.43452 0.43940 0.44326 0.44844 0.45072 0.45292 0.45491 0.45502 0.45778 0.46034 0.46629 0.47237 0.47357 0.48683 0.51095 0.52284 0.52842 0.54446 RFO step: Lambda=-8.05457688D-06. 1 2 3 0.00096869 0.00000159 0.00000000 0.00000149 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.64586 1.87799 2.67345 1.86395 2.74369 2.77657 2.67077 2.74268 2.67090 2.77756 2.67816 2.73678 2.67845 2.73694 2.72799 2.69432 2.06994 2.06985 2.72708 2.69709 2.73448 2.69259 2.73908 2.69828 2.60685 2.07195 2.60670 2.07219 2.06631 2.07233 2.65373 2.06536 2.65992 2.65204 2.06838 2.64805 2.07272 2.67271 2.07359 2.68962 2.07051 2.07016 1.89815 1.95776 2.08226 2.05058 2.15035 2.05028 2.08076 2.15214 2.09349 2.08544 2.10425 2.09413 2.08530 2.10376 2.07062 2.14238 2.07019 2.13868 2.09845 2.04605 2.13921 2.09794 2.04604 2.07924 2.14459 2.05936 2.10343 2.08138 2.09837 2.09016 2.08974 2.10329 2.11881 2.06610 2.09828 2.11520 2.06589 2.10209 2.10582 2.05940 2.11797 2.11572 2.06410 2.10337 2.11904 2.09994 2.06421 2.08221 2.09600 2.10497 2.11972 2.09386 2.06961 2.11238 2.07156 2.09925 2.08851 2.09835 2.09632 1.99406 2.18685 2.10228 2.09982 2.09067 2.09269 2.08536 2.10133 2.09650 3.14159 0.00002 3.14156 -0.00005 -3.14155 0.00005 0.00004 -3.14154 -0.00004 3.14154 3.14155 -0.00005 -0.00003 3.14155 3.14156 -0.00004 0.00005 -3.14152 -3.14155 0.00007 -0.00004 3.14153 3.14156 -0.00006 -0.00007 3.14149 3.14151 -0.00011 -0.00001 -3.14158 3.14158 0.00001 -0.00002 3.14156 3.14158 -0.00002 -0.00001 3.14159 3.14156 -0.00002 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 -3.14159 -0.00001 0.00000 3.14157 0.00003 -3.14158 -3.14153 0.00004 3.14158 -0.00003 -0.00004 3.14154 0.00002 -3.14158 -3.14157 0.00003 -3.14157 0.00000 0.00001 3.14158 0.00002 -3.14158 -3.14155 0.00004 0.00000 3.14158 3.14156 -0.00004 -0.00001 3.14158 3.14159 0.00000 -0.00003 3.14157 3.14156 -0.00002 0.00000 -3.14159 -3.14158 0.00002 -0.00005 3.14157 3.14157 0.00000 0.00001 -3.14159 -3.14156 0.00001 -0.00003 3.14158 3.14157 -0.00001 -3.14156 0.00000 0.00002 3.14159 0.00002 -3.14158 -3.14156 0.00002 -0.00063 -0.00030 0.00069 -0.00014 -0.00059 0.00005 0.00007 -0.00060 0.00014 -0.00016 -0.00003 -0.00004 0.00000 -0.00013 -0.00029 -0.00014 -0.00005 -0.00005 -0.00052 0.00013 -0.00004 -0.00056 -0.00011 -0.00007 -0.00011 -0.00006 -0.00002 -0.00006 -0.00002 -0.00009 0.00024 -0.00005 0.00016 -0.00012 -0.00008 -0.00014 -0.00007 -0.00060 -0.00016 -0.00019 -0.00008 -0.00008 -0.00066 -0.00036 -0.00003 -0.00010 0.00013 -0.00010 0.00001 0.00010 0.00011 0.00017 -0.00028 0.00010 0.00010 -0.00020 -0.00007 0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00002 0.00003 -0.00005 0.00012 0.00001 -0.00013 0.00008 0.00013 -0.00022 -0.00007 -0.00009 0.00016 -0.00009 -0.00005 0.00014 -0.00013 -0.00002 0.00015 -0.00013 -0.00001 0.00013 0.00002 0.00002 -0.00004 0.00018 -0.00016 -0.00002 -0.00003 0.00004 -0.00001 -0.00006 0.00009 -0.00003 -0.00026 0.00002 0.00023 0.00017 -0.00038 0.00021 0.00000 0.00009 -0.00008 0.00001 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 2.64497 1.87774 2.67577 1.86378 2.74229 2.77690 2.67089 2.74127 2.67119 2.77722 2.67803 2.73714 2.67842 2.73710 2.72719 2.69387 2.06984 2.06976 2.72559 2.69748 2.73490 2.69125 2.73934 2.69819 2.60629 2.07182 2.60640 2.07204 2.06627 2.07208 2.65440 2.06522 2.66039 2.65170 2.06817 2.64767 2.07252 2.67130 2.07305 2.68941 2.07027 2.06993 1.89425 1.95569 2.08198 2.05027 2.15093 2.05000 2.08063 2.15256 2.09395 2.08619 2.10305 2.09452 2.08575 2.10292 2.07026 2.14222 2.07070 2.13859 2.09837 2.04623 2.13905 2.09779 2.04635 2.07927 2.14459 2.05933 2.10420 2.08110 2.09788 2.09062 2.09024 2.10233 2.11856 2.06486 2.09976 2.11490 2.06488 2.10341 2.10518 2.05840 2.11961 2.11521 2.06337 2.10461 2.11924 2.09983 2.06412 2.08332 2.09521 2.10465 2.11947 2.09391 2.06980 2.11202 2.07188 2.09928 2.08717 2.09843 2.09759 1.99398 2.18569 2.10351 2.09986 2.09137 2.09195 2.08545 2.10191 2.09582 -3.14158 0.00001 3.14155 -0.00004 -3.14157 0.00002 0.00002 -3.14156 -0.00002 3.14156 3.14156 -0.00003 -0.00002 3.14157 3.14158 -0.00002 0.00003 -3.14156 -3.14158 0.00003 -0.00002 3.14156 3.14158 -0.00002 -0.00003 3.14155 3.14155 -0.00005 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 -0.00001 3.14157 0.00002 -3.14158 -3.14157 0.00001 3.14159 -0.00002 -0.00001 3.14157 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00001 -3.14158 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000688 0.000145 0.008862 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.652201e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 23 23 24 18 37 22 38 5 7 8 6 9 10 9 13 8 14 11 17 25 26 12 19 15 18 16 20 15 27 16 28 29 30 21 31 22 23 32 24 33 22 34 24 35 36 1.4001 0.9938 1.4147 0.9864 1.4519 1.4693 1.4133 1.4514 1.4134 1.4698 1.4172 1.4482 1.4174 1.4483 1.4436 1.4258 1.0954 1.0953 1.4431 1.4272 1.447 1.4249 1.4495 1.4279 1.3795 1.0964 1.3794 1.0966 1.0934 1.0966 1.4043 1.0929 1.4076 1.4034 1.0945 1.4013 1.0968 1.4143 1.0973 1.4233 1.0957 1.0955 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 18 22 5 5 7 6 6 9 3 3 9 4 4 8 3 3 11 3 3 6 4 4 5 4 4 12 7 7 15 10 10 16 5 5 15 6 6 16 11 11 13 12 12 14 7 7 21 1 1 11 10 10 23 12 12 24 17 17 22 2 2 18 19 19 24 20 20 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 38 7 8 8 9 10 10 9 13 13 8 14 14 11 17 17 6 25 25 5 26 26 12 19 19 15 18 18 16 20 20 15 27 27 16 28 28 13 29 29 14 30 30 21 31 31 11 22 22 23 32 32 24 33 33 22 34 34 18 21 21 24 35 35 23 36 36 108.7559 112.1712 119.3047 117.4894 123.206 117.4727 119.2185 123.3088 119.9481 119.4871 120.5648 119.9848 119.4787 120.5365 118.6376 122.7496 118.6129 122.5374 120.2324 117.2301 122.5676 120.203 117.2294 119.1318 122.8757 117.9925 120.5175 119.2546 120.2279 119.7571 119.7332 120.5097 121.3987 118.379 120.2223 121.1923 118.3666 120.4411 120.6544 117.995 121.3505 121.2215 118.2642 120.5143 121.4118 120.3176 118.2705 119.302 120.0922 120.6057 121.4508 119.9691 118.58 121.0303 118.6916 120.2781 119.6631 120.2265 120.1104 114.2511 125.2971 120.4519 120.3108 119.7866 119.9026 119.4824 120.3972 120.1204 -DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 37 37 38 38 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 10 10 6 6 9 9 3 3 13 13 3 3 9 9 4 4 14 14 4 4 8 8 3 3 17 17 3 3 11 11 4 4 19 19 4 4 12 12 7 7 18 18 7 7 15 15 10 10 20 20 10 10 16 16 5 5 27 27 6 6 28 28 7 7 31 31 1 1 11 11 10 10 32 32 12 12 33 33 17 17 34 34 19 19 35 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 18 18 22 22 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 19 19 19 19 15 15 15 15 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 24 24 24 11 22 18 21 9 13 9 13 11 17 11 17 6 25 6 25 8 14 8 14 5 26 5 26 12 19 12 19 4 26 4 26 15 27 15 27 3 25 3 25 16 28 16 28 15 18 15 18 21 31 21 31 16 20 16 20 23 32 23 32 13 29 13 29 1 22 1 22 14 30 14 30 24 33 24 33 11 29 11 29 12 30 12 30 22 34 22 34 2 21 2 21 24 35 24 35 23 36 23 36 2 18 2 18 20 36 20 -180.0002 0.001 179.9984 -0.0031 -179.9976 0.0028 0.0025 -179.9971 -0.0025 179.9973 179.9974 -0.0029 -0.002 179.9974 179.9982 -0.0024 0.0028 -179.996 -179.9975 0.0037 -0.0023 179.9965 179.998 -0.0032 -0.0043 179.994 179.9954 -0.0063 -0.0004 -179.9991 179.9992 0.0004 -0.0012 179.9983 179.9992 -0.0013 -0.0007 -180.0001 179.9981 -0.0014 -0.0008 179.9994 -179.9995 0.0007 0.0006 -179.9999 -179.9991 0.0003 180.0001 -0.0008 -0.0002 179.9989 0.0019 -179.9995 -179.9965 0.0021 179.9992 -0.0016 -0.0024 179.9968 0.001 -179.999 -179.9984 0.0015 180.001 -0.0002 0.0005 179.9992 0.0011 -179.9993 -179.9975 0.0021 -0.0002 179.9995 179.9983 -0.002 -0.0007 179.9993 179.9998 -0.0002 -0.0017 179.9987 179.9981 -0.0014 0.0 180.0003 -179.9991 0.0012 -0.0027 179.9987 179.9986 0.0 0.0008 180.0 -179.9984 0.0008 -0.0014 179.9992 179.9989 -0.0005 180.0017 0.0001 0.0014 -180.0002 0.0011 -179.9995 -179.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 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2.484139 1.413377 1.417220 2.448825 3.818694 2.811875 0.000000 8.960898 10.092734 4.372805 1.469823 3.843229 2.519819 5.841831 3.818484 2.537645 0.000000 2.437893 3.701046 2.505172 5.195932 2.871798 4.986293 1.443588 3.822997 4.288954 6.636833 0.000000 10.027927 10.884338 5.204134 2.511603 4.993152 2.880836 6.644300 4.298150 3.828301 1.443109 7.631100 0.000000 4.218224 6.111100 2.505078 3.799837 1.448241 4.295577 2.883988 3.776019 2.488640 5.025801 2.456091 6.292596 0.000000 8.717572 9.059318 3.799509 2.504584 4.295663 1.448326 5.023887 2.488498 3.775551 2.881651 6.286541 2.465047 5.743903 0.000000 2.838742 4.857790 2.882897 4.947703 2.466188 5.152086 2.509848 4.294214 3.753354 6.273347 1.447026 7.459012 1.379486 6.570088 0.000000 9.887279 10.385944 4.945001 2.878164 5.148611 2.463698 6.269746 3.751639 4.289598 2.501968 7.449753 1.449459 6.566381 1.379406 7.556237 0.000000 4.222824 3.769110 2.541296 5.303939 3.845404 4.431995 1.425772 3.014638 5.023810 6.738156 2.467407 7.312787 4.308421 5.320646 3.798350 6.671443 0.000000 1.400129 2.370343 3.808322 6.594787 4.296603 6.274590 2.474782 5.008451 5.713702 8.045462 1.424857 8.997227 3.750950 7.496947 2.489999 8.724283 2.822702 0.000000 9.484802 10.918367 5.308707 2.544566 4.437956 3.846864 6.743186 5.027038 3.020761 1.427237 7.309715 2.460283 5.327598 4.307380 6.679192 3.790217 7.798469 8.734446 0.000000 11.374029 12.303399 6.606508 3.819435 6.285648 4.308629 8.056381 5.725876 5.018725 2.483002 9.000668 1.427869 7.507366 3.762397 8.737273 2.498237 8.740485 10.382555 2.821232 0.000000 3.727810 2.512787 3.826587 6.667673 4.988390 5.835779 2.468176 4.418531 6.270054 8.115170 2.849819 8.716615 5.145016 6.701580 4.296805 8.061212 1.404291 2.449389 9.130821 10.144390 0.000000 2.432670 1.414728 4.316289 7.217511 5.164575 6.624817 2.847362 5.243499 6.554748 8.687321 2.460420 9.469673 4.916153 7.670379 3.781142 8.986506 2.436853 1.407570 9.541835 10.888692 1.414336 0.000000 10.881844 12.312470 6.670914 3.828675 5.840778 4.988168 8.118612 6.271359 4.423711 2.469154 8.712574 2.837862 6.708235 5.141903 8.068433 4.287314 9.128641 10.137374 1.403401 2.439773 10.479953 10.930686 0.000000 11.763738 12.958899 7.236830 4.335846 6.646031 5.180705 8.706126 6.571866 5.265104 2.866425 9.481718 2.462775 7.692484 4.927267 9.009771 3.785457 9.554195 10.897330 2.451826 1.401287 10.944691 11.552602 1.423286 0.000000 6.516713 6.470647 2.180879 3.459490 3.454799 2.151642 2.783918 1.095367 3.906651 4.670358 4.211851 4.890726 4.678275 2.668502 4.972509 4.044126 2.702260 5.181053 5.967384 6.292477 4.052966 5.116601 7.139309 7.283983 0.000000 6.880466 8.576931 3.459508 2.180584 2.151456 3.453962 4.671206 3.906615 1.095318 2.785832 4.881509 4.214527 2.668842 4.677500 4.044812 4.967083 5.965040 6.280699 2.709071 5.189250 7.139242 7.269036 4.059672 5.138548 5.001647 0.000000 4.864879 7.008309 3.488586 4.113886 2.192946 4.911144 3.980357 4.640069 2.702168 5.110489 3.454016 6.485663 1.096428 6.337938 2.151232 6.983021 5.404837 4.638973 5.110295 7.568066 6.214291 5.891121 6.422259 7.550985 5.617360 2.415488 0.000000 8.859847 8.869842 4.113253 3.488107 4.911095 2.192989 5.107840 2.701610 4.639510 3.978152 6.480637 3.462678 6.337778 1.096556 6.986953 2.153582 5.102505 7.558357 5.403916 4.649970 6.414054 7.528120 6.210932 5.900588 2.414578 5.616586 7.053302 0.000000 2.457532 4.914751 3.976005 5.922397 3.466179 6.221181 3.483426 5.387632 4.646910 7.184552 2.185155 8.429325 2.160591 7.648038 1.093445 8.601364 4.651199 2.690757 7.450692 9.664616 4.900894 4.094393 8.812382 9.840952 6.049083 4.752713 2.500307 8.079910 0.000000 10.853766 11.192504 5.917107 3.974675 6.218328 3.461919 7.176748 4.640856 5.386220 3.483082 8.417794 2.192924 7.645450 2.154416 8.601031 1.096628 7.436259 9.648306 4.651288 2.706595 8.797664 9.811868 4.900657 4.104249 4.744721 6.048723 8.078748 2.491795 9.657253 0.000000 5.315424 4.655129 2.787686 5.173543 4.226572 4.063713 2.191019 2.707439 5.190702 6.525059 3.465537 6.891891 4.979573 4.692909 4.694237 6.071008 1.092940 3.915360 7.717128 8.304808 2.149518 3.417206 8.978217 9.243886 2.029778 6.221731 6.061277 4.296150 5.623671 6.727150 0.000000 8.911877 10.565109 5.174642 2.786583 4.065635 4.224691 6.527022 5.190540 2.709069 2.189916 6.885089 3.459613 4.696301 4.976482 6.074615 4.685145 7.714742 8.295445 1.094540 3.915479 8.978369 9.229871 2.153422 3.434154 6.221137 2.032663 4.300744 6.058417 6.739039 5.622768 7.787664 0.000000 12.198409 12.958904 7.336982 4.688105 7.170462 4.922896 8.752339 6.315339 5.972059 3.469487 9.791668 2.178453 8.452140 4.080942 9.635729 2.705547 9.304065 11.142660 3.918023 1.096838 10.704540 11.547497 3.439092 2.171761 6.730498 6.228869 8.579851 4.781316 10.597506 2.449726 8.760264 5.012313 0.000000 4.612105 2.789840 4.713227 7.453139 5.969893 6.478042 3.460599 5.076719 7.192140 8.867424 3.947112 9.338083 6.219399 7.166972 5.394084 8.545329 2.174296 3.442337 9.963853 10.758097 1.097298 2.182093 11.281745 11.648585 4.503495 8.110289 7.296087 6.722230 5.979304 9.182153 2.474390 9.887786 11.233679 0.000000 11.383196 12.986761 7.450867 4.709806 6.476833 5.965219 8.865626 7.188661 5.075466 3.457048 9.328033 3.933530 7.167325 6.213371 8.545878 5.382983 9.957054 10.745386 2.167431 3.431974 11.277303 11.630190 1.095669 2.186570 8.106091 4.503333 6.724076 7.290070 9.191461 5.978806 9.883308 2.471331 4.345154 12.125611 0.000000 12.840987 14.054371 8.332026 5.431326 7.728428 6.247522 9.801320 7.647534 6.338530 3.961887 10.571292 3.456450 8.742993 5.896022 10.072905 4.668340 10.638620 11.988436 3.442553 2.171905 12.031650 12.647936 2.188762 1.095483 8.329148 6.151137 8.550755 6.816916 10.882036 4.800038 10.305972 4.332822 2.508616 12.722986 2.519240 0.000000 0.993788 2.144013 5.735610 8.441365 6.043575 8.213680 4.434744 6.966625 7.440161 9.866783 3.257284 10.888243 5.199757 9.454871 3.821431 10.670404 4.636607 1.960298 10.437830 12.253667 3.850337 2.441163 11.837872 12.689390 7.123649 7.855242 5.858483 9.512312 3.434724 11.604752 5.705686 9.887755 13.048408 4.555775 12.358534 13.771763 0.000000 3.676620 0.986358 6.230232 9.129793 7.161247 8.409787 4.770199 6.997553 8.540422 10.595604 4.454333 11.285887 6.903589 9.316139 5.709184 10.672990 4.003014 3.227930 11.507542 12.712894 2.615299 2.006877 12.887716 13.451343 6.667328 9.274260 7.848109 9.012804 5.849791 11.411599 4.720685 11.226552 13.304250 2.479147 13.612940 14.544386 3.103678 0.000000 0.8059571 0.1060438 0.0937134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 252 252 252 253 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 12298 LenP2D= 39528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -995.590816756637 -995.705137130575 -0.114320373938 -995.869997740746 -0.164860610171 -995.886175907621 -0.016178166876 -995.903233183937 -0.017057276316 -995.905640427845 -0.002407243908 -995.905706111588 -0.000065683742 -995.905735757938 -0.000029646350 -995.905736693097 -0.000000935159 -995.905733986730 0.000002706367 -995.905733753210 0.000000233520 -995.905733809961 -0.000000056751 -995.905733525370 0.000000284590 -995.905734331729 -0.000000806359 -995.905734766764 -0.000000435035 -995.905734506321 0.000000260443 -995.905900304880 -0.000165798559 -995.905925754550 -0.000025449670 -995.905925743317 0.000000011233 -995.905925758976 -0.000000015659 -995.905925759815 -0.000000000839 -995.905925760143 -0.000000000328 -995.905925760116 0.000000000027 -995.905925760129 -0.000000000013 -995.905925760 24 9.924913036010e+02 -5.904738025127e+03 2.123458561601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77270659e-01 9.85579028e-01 7.50495051e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003792886 -0.027650795 -0.000018203 -0.034739346 -0.019546612 0.000012387 0.009533143 0.027507609 0.000017200 -0.010623397 -0.027592620 -0.000028867 0.027783124 -0.004118939 0.000007889 -0.027206501 0.003406616 -0.000014602 -0.009752229 0.016532403 -0.000011195 -0.013738553 0.000890270 -0.000002536 0.013643455 -0.000657795 0.000013404 0.007531641 -0.015381236 0.000040246 -0.010681463 0.007621983 -0.000000179 0.012668164 -0.009202346 0.000008110 -0.033678616 -0.024433483 -0.000018646 0.034209938 0.027021155 0.000008129 0.028585341 -0.038278416 0.000005955 -0.031015239 0.035110946 -0.000008702 0.004949250 0.010248028 0.000002118 -0.009435795 0.011717044 0.000032402 -0.003266977 -0.009227446 -0.000025266 0.016219759 -0.001643092 -0.000014803 0.023569445 0.010683275 -0.000007980 0.024303444 0.007850029 -0.000024984 -0.013330146 -0.017790683 0.000009031 0.016619980 0.016101998 0.000009322 -0.001059443 0.004462721 0.000000012 0.001047589 -0.004410638 0.000000592 0.004188511 -0.003423092 0.000000308 -0.004635367 0.003562078 0.000001219 -0.006574945 0.000123298 -0.000003612 0.005311300 0.002421124 -0.000006314 0.005091152 0.002812079 0.000002518 -0.005906429 -0.003216630 0.000000462 -0.000038907 0.006365781 0.000000756 -0.003976702 0.006734119 0.000002395 0.001735291 -0.006168877 0.000003497 0.006848333 -0.000158040 -0.000002962 -0.018176275 0.001481643 0.000005375 -0.009795417 0.010246542 0.000005525 0.038278416 0.012993904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.930324399337 -995.930372545664 -0.000048146327 -995.930364399470 0.000008146194 -995.930379598776 -0.000015199306 -995.930379973984 -0.000000375207 -995.930380021183 -0.000000047199 -995.930380029358 -0.000000008175 -995.930380030085 -0.000000000727 -995.930380030158 -0.000000000074 -995.930380030182 -0.000000000024 -995.930380030 10 9.909193235179e+02 -5.856846475233e+03 2.100519883014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812548 -18.792106 -9.973728 -9.968278 -9.920041 -9.920034 -9.919128 -9.919042 -9.918623 -9.918044 -9.916871 -9.916359 -9.916041 -9.909271 -9.907202 -9.906702 -9.906452 -9.906033 -9.905873 -9.905740 -9.904814 -9.904482 -9.903759 -9.902215 -0.993114 -0.964607 -0.807526 -0.793882 -0.770693 -0.746336 -0.722630 -0.712103 -0.690451 -0.685025 -0.667594 -0.651109 -0.640724 -0.596142 -0.577709 -0.567543 -0.558603 -0.551520 -0.526441 -0.521274 -0.499322 -0.487436 -0.465785 -0.461000 -0.448481 -0.439035 -0.428191 -0.416168 -0.402994 -0.400818 -0.387267 -0.386505 -0.380697 -0.375451 -0.370374 -0.362458 -0.361247 -0.358687 -0.349240 -0.338521 -0.335353 -0.327905 -0.318134 -0.318078 -0.312102 -0.301500 -0.294985 -0.292254 -0.286357 -0.280003 -0.266394 -0.255556 -0.236131 -0.222516 -0.203753 -0.182656 -0.177726 -0.082973 -0.069789 -0.052788 -0.027418 -0.026305 0.006056 0.010019 0.017462 0.050880 0.062666 0.085849 0.086291 0.091746 0.101682 0.110066 0.112522 0.125498 0.129448 0.133517 0.137960 0.140509 0.150615 0.152319 0.161234 0.164297 0.173490 0.191797 0.199814 0.200845 0.211626 0.213871 0.218856 0.224983 0.227755 0.230958 0.243061 0.244879 0.250308 0.252815 0.253729 0.266054 0.266112 0.277995 0.285158 0.288011 0.290673 0.301955 0.306280 0.312488 0.314102 0.325674 0.327681 0.329022 0.331876 0.341869 0.343053 0.346816 0.354804 0.355351 0.358263 0.361263 0.365484 0.366687 0.369418 0.371311 0.380416 0.381269 0.386676 0.391708 0.395934 0.399785 0.403557 0.404019 0.409090 0.410988 0.413494 0.415420 0.422574 0.437339 0.442674 0.446253 0.449009 0.469904 0.485699 0.490599 0.493144 0.500393 0.502184 0.502731 0.521648 0.533106 0.533169 0.540327 0.553606 0.556291 0.562194 0.572184 0.584935 0.603534 0.606927 0.615914 0.616220 0.623940 0.635565 0.640113 0.656874 0.661781 0.669778 0.671938 0.692562 0.695883 0.707943 0.723793 0.743426 0.754825 0.772029 0.796250 0.818302 0.833739 0.841665 0.860421 0.870978 0.886006 0.904315 0.906264 0.930477 0.938647 0.948297 0.953432 0.969057 0.981456 0.987012 0.997087 1.005797 1.011962 1.021959 1.043013 1.078630 1.087618 1.095998 1.101604 1.118093 1.137028 1.150101 1.163333 1.177452 1.188761 1.224339 1.227458 1.245266 1.264358 1.279305 1.289936 1.301376 1.327703 1.359470 1.419232 1.437500 1.454129 1.508666 1.522046 1.715557 1.751832 22.228723 22.400876 22.474573 22.498066 22.549541 22.567767 22.577146 22.593552 22.616644 22.642767 22.657895 22.688637 22.699905 22.712788 22.748356 22.757322 22.768817 22.777893 22.784971 22.800229 22.808675 22.833968 41.498925 41.525668 29.117362 29.116959 15.955167 15.954044 15.954426 15.953672 15.952640 15.953017 15.953528 15.952632 15.952941 15.953556 15.952920 15.954195 15.955270 15.955443 15.953291 15.954264 15.954403 15.954288 15.952257 15.952290 15.953563 15.953904 2.501000 2.675266 1.483061 1.510370 1.539589 1.541992 1.560782 1.616188 1.656108 1.703578 1.662500 1.741261 1.675424 1.586816 1.527274 1.539223 1.544095 1.556944 1.534000 1.579611 1.561799 1.487997 1.389326 1.241506 1.542038 1.375922 1.347605 1.434581 1.395533 1.397339 1.316932 1.237530 1.354201 1.467242 1.442652 1.531631 0.944259 1.422466 1.513856 1.093915 1.557017 1.877294 1.739615 1.717521 1.733553 1.247603 1.641831 1.607109 1.139544 1.547112 1.157862 1.210983 1.268054 1.314260 1.300273 1.480608 1.469975 1.414496 1.448008 1.462583 1.491141 1.525218 1.586179 1.584733 1.557094 1.688413 1.730372 1.760387 1.428715 1.240996 1.314831 1.305986 1.274399 1.179620 1.253497 1.175829 1.900191 1.591979 1.350743 1.341380 1.688148 1.859919 1.747302 1.488407 1.430619 1.715375 1.216387 1.471462 1.515236 1.455004 1.247018 1.163471 1.277185 1.263908 1.430638 1.188552 1.265596 1.284541 1.411013 1.307592 1.333071 1.414040 1.852608 1.754154 1.378820 1.888948 1.358562 1.647386 1.846158 1.495176 1.591574 1.732416 1.963889 1.470318 1.411111 1.428309 1.820724 1.786024 2.024585 1.837234 1.874379 1.513683 1.652762 1.448623 2.074819 1.845517 2.377769 2.506101 1.810676 1.510516 1.724822 1.460560 2.189550 1.508783 2.399632 2.332297 2.090575 1.544187 2.086526 2.216796 2.289435 1.531225 2.026702 1.558252 1.545151 2.413497 2.612316 2.269519 1.590188 2.315185 1.580234 2.621928 2.407498 2.402452 2.415427 2.349153 1.584161 1.594595 2.776039 2.064398 2.747916 2.663945 2.710373 2.526395 3.063735 3.130659 2.791496 2.764851 2.974917 2.452166 2.313568 2.357865 2.593222 2.147885 2.330014 2.254235 2.752536 2.411043 2.604452 2.513022 2.550758 2.803634 2.889576 2.569869 2.801752 2.887598 2.955632 2.845189 2.900886 2.884103 2.824359 2.914314 2.710362 2.959222 2.846967 2.784876 2.849184 2.846604 2.833819 2.946210 2.744169 2.928391 3.012978 2.811954 2.969787 2.863898 2.963253 3.040696 2.982357 2.902426 2.950336 3.041314 2.914160 2.889530 2.870140 2.911151 2.888090 2.979127 4.909264 5.078997 57.412957 57.408373 57.407308 57.407422 57.402520 57.404495 57.401332 57.406212 57.411408 57.410484 57.412688 57.402498 57.408831 57.400607 57.401891 57.408656 57.393022 57.386876 57.397092 57.380392 57.397180 57.379850 105.845750 105.844964 9.909193235179D+02 PT2646.100S 2017-07-31T00:03:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.426890 -0.454430 0.220225 0.238679 0.513700 0.536330 0.310250 -0.669650 -0.692726 0.198342 0.270894 0.452391 -0.525913 -0.539546 -0.460947 -0.516624 -0.434324 0.000519 -0.384361 -0.445412 -0.457495 0.157283 -0.265269 -0.251923 0.232150 0.235885 0.247559 0.245919 0.273745 0.240182 0.226538 0.227943 0.243521 0.220742 0.233348 0.234823 0.388026 0.376514 0.00000 -9.92003 -9.91913 -9.91904 -9.91862 -9.91804 -9.91687 -9.91636 -9.91604 -9.90927 -9.90720 -9.90670 -9.90645 -9.90603 -9.90587 -9.90574 -9.90481 -9.90448 -9.90376 -9.90222 -0.99311 -0.96461 -0.80753 -0.79388 -0.77069 -0.74634 -0.72263 -0.71210 -0.69045 -0.68502 -0.66759 -0.65111 -0.64072 -0.59614 -0.57771 -0.56754 -0.55860 -0.55152 -0.52644 -0.52127 -0.49932 -0.48744 -0.46579 -0.46100 -0.44848 -0.43904 -0.42819 -0.41617 -0.40299 -0.40082 -0.38727 -0.38650 -0.38070 -0.37545 -0.37037 -0.36246 -0.36125 -0.35869 -0.34924 -0.33852 -0.33535 -0.32790 -0.31813 -0.31808 -0.31210 -0.30150 -0.29498 -0.29225 -0.28636 -0.28000 -0.26639 -0.25556 -0.23613 -0.22252 -0.20375 -0.18266 -0.17773 -0.08297 -0.06979 -0.05279 -0.02742 -0.02631 0.00606 0.01002 0.01746 0.05088 0.06267 0.08585 0.08629 0.09175 0.10168 0.11007 0.11252 0.12550 0.12945 0.13352 0.13796 0.14051 0.15062 0.15232 0.16123 0.16430 0.17349 0.19180 0.19981 0.20084 0.21163 0.21387 0.21886 0.22498 0.22776 0.23096 0.24306 0.24488 0.25031 0.25282 0.25373 0.26605 0.26611 0.27800 0.28516 0.28801 0.29067 0.30195 0.30628 0.31249 0.31410 0.32567 0.32768 0.32902 0.33188 0.34187 0.34305 0.34682 0.35480 0.35535 0.35826 0.36126 0.36548 0.36669 0.36942 0.37131 0.38042 0.38127 0.38668 0.39171 0.39593 0.39979 0.40356 0.40402 0.40909 0.41099 0.41349 0.41542 0.42257 0.43734 0.44267 0.44625 0.44901 0.46990 0.48570 0.49060 0.49314 0.50039 0.50218 0.50273 0.52165 0.53311 0.53317 0.54033 0.55361 0.55629 0.56219 0.57218 0.58493 0.60353 0.60693 0.61591 0.61622 0.62394 0.63557 0.64011 0.65687 0.66178 0.66978 0.67194 0.69256 0.69588 0.70794 0.72379 0.74343 0.75483 0.77203 0.79625 0.81830 0.83374 0.84167 0.86042 0.87098 0.88601 0.90432 0.90626 0.93048 0.93865 0.94830 0.95343 0.96906 0.98146 0.98701 0.99709 1.00580 1.01196 1.02196 1.04301 1.07863 1.08762 1.09600 1.10160 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13229 0.85947 0.94634 0.89957 1.02156 1.12825 1.30910 0.22935 0.38798 0.52385 1.13225 0.85955 0.93938 0.89995 1.01982 1.11757 1.32983 0.29440 0.34877 0.54366 1.17432 0.81369 0.74760 0.49142 0.91339 0.91987 0.77484 -0.11031 -0.16990 0.21641 1.17432 0.81369 0.74757 0.49165 0.91443 0.91884 0.77618 -0.10863 -0.19032 0.21694 1.17434 0.81375 0.75165 0.46130 0.92786 0.91225 0.76956 -0.14175 -0.36176 0.20688 1.17434 0.81376 0.75170 0.45757 0.92745 0.91226 0.76968 -0.16207 -0.35656 0.20691 1.17432 0.81376 0.74762 0.47962 0.90859 0.91257 0.78908 -0.15933 -0.17537 0.21844 1.17431 0.81382 0.74272 0.61579 0.92109 0.93789 0.76990 0.19737 0.23672 0.25790 1.17431 0.81382 0.74334 0.61698 0.92172 0.93963 0.76636 0.22146 0.23747 0.25577 1.17434 0.81373 0.74991 0.48146 0.90971 0.91971 0.77462 -0.10800 -0.12587 0.21847 1.17429 0.81381 0.74909 0.46679 0.90140 0.92456 0.79933 -0.16521 -0.14809 0.23102 1.17435 0.81381 0.75442 0.45484 0.92326 0.91401 0.76919 -0.16928 -0.26092 0.20888 1.17436 0.81395 0.74882 0.57539 0.93303 0.92474 0.75969 0.15683 0.15688 0.25410 1.17436 0.81396 0.74950 0.56894 0.93295 0.92499 0.75974 0.16914 0.16372 0.25397 1.17435 0.81397 0.74954 0.56943 0.94328 0.92418 0.75180 0.13277 0.13867 0.23888 1.17437 0.81396 0.74928 0.57089 0.93912 0.91736 0.75898 0.19480 0.10782 0.25352 1.17432 0.81403 0.74599 0.55035 0.91518 0.93114 0.78239 0.10954 0.13419 0.24691 1.17434 0.81382 0.76352 0.36130 0.90484 0.81477 0.83983 0.04465 0.10000 0.21271 1.17436 0.81399 0.75055 0.54952 0.92974 0.92876 0.76038 0.06857 0.14432 0.24703 1.17438 0.81399 0.75181 0.56122 0.91722 0.93847 0.75751 0.08801 0.17898 0.25357 1.17432 0.81410 0.74238 0.54036 0.92134 0.91044 0.80353 0.09996 0.09513 0.27507 1.17435 0.81397 0.76276 0.33188 0.73996 0.95776 0.86143 -0.00570 0.01091 0.22476 1.17441 0.81410 0.75306 0.53711 0.91936 0.93212 0.75341 0.01565 0.11255 0.24810 1.17441 0.81413 0.75359 0.53963 0.93901 0.91399 0.75385 0.14564 -0.02908 0.24603 0.51927 0.25219 0.51881 0.24821 0.51645 0.24106 0.51665 0.24254 0.51262 0.21289 0.51577 0.25049 0.51897 0.25527 0.51948 0.25577 0.51630 0.24472 0.51304 0.26528 0.51613 0.25661 0.51606 0.25520 0.47092 0.13891 0.47889 0.14611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.437750 -0.485175 0.228656 0.245338 0.485916 0.504964 0.290715 -0.667520 -0.690856 0.191906 0.253012 0.417430 -0.497792 -0.511270 -0.436878 -0.480106 -0.404039 -0.029788 -0.367213 -0.435167 -0.376639 0.127932 -0.259854 -0.251190 0.228535 0.232982 0.242484 0.240806 0.274486 0.233741 0.225762 0.224748 0.238981 0.221679 0.227260 0.228743 0.390166 0.374994 0.00000 -6.05575731e-01 1.00220843e+00 1.02734737e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5392 2.5474 0.0003 2.9763 -102.4325 -118.0832 -147.9908 -16.2611 -0.0015 0.0000 20.4030 4.7523 -25.1553 -16.2611 -0.0015 0.0000 -120.6869 14.5016 -0.0331 -4.6009 94.0094 0.0063 -11.2838 -2.2711 -0.0076 -0.0105 -9786.3328 -1660.9898 -162.8191 -569.6548 -0.0806 -96.0335 0.0067 -0.0127 0.0096 -1970.6432 -2271.4466 -376.6511 0.0053 -0.0067 13.1454 0 -995.93038 8.137E-9 2.709E-4 15.1691449,3.5332271,-18.702372,-12.0897303,-0.0010941,-0.0000118 C01 [X(C22H14O2)] -0.6055757 1.0022084 0.0001027 @ 0.000072946 0.000193784 -0.000000951 -0.000921480 0.000117081 0.000001378 0.000157190 -0.000519963 0.000000895 0.000115699 0.000568512 0.000000571 -0.000322186 0.000769658 -0.000000237 0.000357304 -0.000655714 -0.000001368 -0.000357792 -0.000089689 -0.000000826 0.000139203 0.000166092 0.000000182 -0.000219663 -0.000271294 -0.000000383 0.000049288 0.000613304 0.000001107 -0.000166058 0.000393390 0.000000545 -0.000405353 -0.000608122 0.000000987 -0.000039702 -0.000130709 -0.000000204 -0.000100243 0.000051579 0.000001266 0.000019981 -0.000119823 -0.000000472 0.000162840 0.000095983 -0.000000919 0.000350763 -0.000244684 0.000000578 0.000178503 -0.000759257 0.000001931 0.000119829 -0.000145986 -0.000001250 0.000001722 0.000156909 -0.000001569 -0.001064324 -0.000004314 -0.000000540 0.001261230 0.000320996 -0.000002506 -0.000044304 0.000027162 0.000000418 -0.000084944 0.000040169 0.000000172 -0.000005097 -0.000054543 0.000000097 0.000019176 0.000057798 0.000000629 0.000086508 0.000102166 0.000000341 -0.000058779 -0.000094110 -0.000000524 -0.000052892 0.000066765 0.000000403 0.000000999 -0.000109696 0.000000541 -0.000054717 -0.000030666 -0.000000226 0.000062640 0.000051225 -0.000000517 0.000003208 -0.000091981 0.000000253 0.000159080 -0.000106274 0.000000197 0.000041085 0.000112273 -0.000000189 -0.000081881 -0.000062055 0.000000360 0.000388138 0.000248557 -0.000000172 0.000232083 -0.000054522 0.000000001 296.2341999999998 AuxInfo=1/0/N:24,23,20,19,16,14,13,15,17,21,9,8,12,6,5,10,7,11,4,3,22,18,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3s6;s4s5;s4;s7;s10;s5;s6;s11s13;s12s14;s7;s1s11;s10;s12;s17;s2s18s21;s19;s20s23;s8;s9;s13;s14;s15;s16;s17;s19;s20;s21;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000149205 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C22H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,20,19,16,14,13,15,17,21,9,8,12,6,5,10,7,11,4,3,22,18,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3s6;s4s5;s4;s7;s10;s5;s6;s11s13;s12s14;s7;s1s11;s10;s12;s17;s2s18s21;s19;s20s23;s8;s9;s13;s14;s15;s16;s17;s19;s20;s21;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16189.inp" -scrdir="/scratch/" chk=000149205-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001261 0.000271 0.008506 0.001411 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.012245e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.4769208263 268 632 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,20,19,16,14,13,15,17,21,9,8,12,6,5,10,7,11,4,3,22,18,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3s6;s4s5;s4;s7;s10;s5;s6;s11s13;s12s14;s7;s1s11;s10;s12;s17;s2s18s21;s19;s20s23;s8;s9;s13;s14;s15;s16;s17;s19;s20;s21;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.691808 0.000000 4.943049 5.725317 0.000000 7.554977 8.623068 2.903614 0.000000 5.122119 6.510204 1.451897 2.482463 0.000000 7.423649 8.036903 2.482182 1.451363 2.847339 0.000000 3.752342 4.257910 1.469297 4.372337 2.520935 3.841787 0.000000 6.241819 6.650046 1.413310 2.484268 2.449443 1.417375 2.535891 0.000000 6.502875 7.915127 2.484139 1.413377 1.417219 2.448825 3.818694 2.811875 0.000000 8.960897 10.092734 4.372804 1.469822 3.843228 2.519819 5.841831 3.818484 2.537645 0.000000 2.437893 3.701046 2.505172 5.195932 2.871798 4.986293 1.443588 3.822997 4.288954 6.636833 0.000000 10.027927 10.884338 5.204133 2.511602 4.993151 2.880836 6.644299 4.298150 3.828301 1.443109 7.631100 0.000000 4.218224 6.111100 2.505078 3.799837 1.448241 4.295577 2.883988 3.776019 2.488640 5.025801 2.456090 6.292595 0.000000 8.717572 9.059318 3.799509 2.504584 4.295662 1.448326 5.023886 2.488497 3.775550 2.881651 6.286540 2.465047 5.743902 0.000000 2.838742 4.857790 2.882896 4.947703 2.466188 5.152087 2.509848 4.294214 3.753354 6.273346 1.447026 7.459012 1.379487 6.570087 0.000000 9.887279 10.385944 4.945001 2.878164 5.148611 2.463698 6.269746 3.751639 4.289598 2.501968 7.449753 1.449459 6.566381 1.379406 7.556237 0.000000 4.222824 3.769110 2.541297 5.303940 3.845404 4.431995 1.425772 3.014638 5.023810 6.738156 2.467407 7.312787 4.308421 5.320646 3.798351 6.671443 0.000000 1.400129 2.370343 3.808322 6.594787 4.296602 6.274590 2.474782 5.008450 5.713702 8.045462 1.424856 8.997227 3.750949 7.496946 2.489999 8.724283 2.822702 0.000000 9.484802 10.918368 5.308707 2.544566 4.437956 3.846864 6.743187 5.027038 3.020761 1.427237 7.309715 2.460282 5.327598 4.307380 6.679192 3.790217 7.798470 8.734446 0.000000 11.374029 12.303399 6.606508 3.819435 6.285648 4.308629 8.056380 5.725876 5.018725 2.483003 9.000668 1.427869 7.507365 3.762396 8.737273 2.498236 8.740485 10.382554 2.821232 0.000000 3.727809 2.512787 3.826587 6.667673 4.988390 5.835779 2.468176 4.418531 6.270054 8.115170 2.849818 8.716615 5.145015 6.701580 4.296805 8.061212 1.404291 2.449388 9.130821 10.144389 0.000000 2.432670 1.414728 4.316289 7.217511 5.164575 6.624817 2.847362 5.243499 6.554748 8.687321 2.460420 9.469672 4.916153 7.670379 3.781142 8.986506 2.436853 1.407570 9.541836 10.888691 1.414335 0.000000 10.881844 12.312470 6.670914 3.828675 5.840778 4.988168 8.118611 6.271359 4.423711 2.469154 8.712574 2.837862 6.708234 5.141903 8.068433 4.287315 9.128641 10.137374 1.403400 2.439773 10.479953 10.930685 0.000000 11.763738 12.958899 7.236830 4.335846 6.646031 5.180705 8.706126 6.571866 5.265104 2.866425 9.481718 2.462775 7.692483 4.927267 9.009771 3.785457 9.554195 10.897329 2.451826 1.401287 10.944691 11.552602 1.423286 0.000000 6.516713 6.470648 2.180879 3.459490 3.454799 2.151641 2.783918 1.095367 3.906651 4.670358 4.211852 4.890725 4.678275 2.668502 4.972510 4.044126 2.702260 5.181053 5.967384 6.292477 4.052967 5.116601 7.139309 7.283982 0.000000 6.880465 8.576931 3.459508 2.180584 2.151456 3.453962 4.671206 3.906615 1.095319 2.785832 4.881508 4.214527 2.668842 4.677500 4.044812 4.967083 5.965040 6.280698 2.709071 5.189250 7.139242 7.269036 4.059672 5.138549 5.001647 0.000000 4.864879 7.008309 3.488586 4.113886 2.192946 4.911143 3.980357 4.640069 2.702168 5.110488 3.454016 6.485663 1.096429 6.337938 2.151232 6.983020 5.404837 4.638973 5.110295 7.568065 6.214291 5.891121 6.422258 7.550984 5.617360 2.415487 0.000000 8.859847 8.869843 4.113253 3.488108 4.911095 2.192989 5.107840 2.701610 4.639511 3.978152 6.480637 3.462678 6.337778 1.096556 6.986954 2.153582 5.102506 7.558357 5.403916 4.649969 6.414055 7.528121 6.210932 5.900587 2.414578 5.616586 7.053302 0.000000 2.457532 4.914751 3.976005 5.922397 3.466179 6.221181 3.483427 5.387632 4.646909 7.184552 2.185155 8.429325 2.160591 7.648037 1.093445 8.601364 4.651199 2.690757 7.450692 9.664616 4.900893 4.094393 8.812381 9.840952 6.049083 4.752712 2.500307 8.079910 0.000000 10.853766 11.192504 5.917107 3.974675 6.218328 3.461919 7.176748 4.640857 5.386220 3.483083 8.417794 2.192925 7.645450 2.154416 8.601031 1.096629 7.436259 9.648306 4.651288 2.706595 8.797665 9.811868 4.900657 4.104249 4.744721 6.048723 8.078748 2.491795 9.657253 0.000000 5.315423 4.655129 2.787687 5.173544 4.226572 4.063713 2.191019 2.707440 5.190702 6.525059 3.465537 6.891891 4.979573 4.692909 4.694236 6.071008 1.092939 3.915360 7.717129 8.304808 2.149518 3.417206 8.978217 9.243886 2.029778 6.221731 6.061277 4.296151 5.623671 6.727150 0.000000 8.911878 10.565110 5.174642 2.786582 4.065636 4.224691 6.527022 5.190540 2.709069 2.189916 6.885090 3.459612 4.696301 4.976482 6.074616 4.685144 7.714742 8.295445 1.094540 3.915479 8.978370 9.229871 2.153421 3.434153 6.221137 2.032664 4.300744 6.058417 6.739039 5.622768 7.787664 0.000000 12.198409 12.958904 7.336983 4.688105 7.170463 4.922897 8.752340 6.315339 5.972060 3.469487 9.791669 2.178454 8.452140 4.080943 9.635730 2.705547 9.304066 11.142660 3.918023 1.096838 10.704541 11.547497 3.439093 2.171761 6.730498 6.228870 8.579851 4.781316 10.597507 2.449727 8.760265 5.012312 0.000000 4.612105 2.789840 4.713227 7.453139 5.969893 6.478042 3.460599 5.076718 7.192140 8.867423 3.947112 9.338083 6.219399 7.166971 5.394085 8.545329 2.174295 3.442337 9.963853 10.758097 1.097299 2.182094 11.281745 11.648584 4.503495 8.110289 7.296087 6.722231 5.979304 9.182153 2.474390 9.887787 11.233679 0.000000 11.383196 12.986761 7.450867 4.709806 6.476833 5.965219 8.865627 7.188661 5.075466 3.457048 9.328032 3.933529 7.167325 6.213371 8.545878 5.382983 9.957055 10.745386 2.167431 3.431975 11.277303 11.630190 1.095669 2.186570 8.106091 4.503333 6.724075 7.290070 9.191461 5.978806 9.883308 2.471331 4.345154 12.125611 0.000000 12.840986 14.054370 8.332025 5.431325 7.728428 6.247522 9.801319 7.647534 6.338529 3.961887 10.571291 3.456449 8.742993 5.896022 10.072905 4.668340 10.638620 11.988435 3.442553 2.171905 12.031650 12.647935 2.188762 1.095482 8.329147 6.151137 8.550755 6.816915 10.882036 4.800038 10.305971 4.332821 2.508616 12.722985 2.519240 0.000000 0.993788 2.144012 5.735610 8.441365 6.043575 8.213680 4.434745 6.966625 7.440161 9.866783 3.257284 10.888243 5.199757 9.454871 3.821431 10.670404 4.636607 1.960298 10.437831 12.253667 3.850337 2.441163 11.837872 12.689390 7.123650 7.855242 5.858484 9.512312 3.434724 11.604752 5.705686 9.887755 13.048409 4.555775 12.358535 13.771763 0.000000 3.676620 0.986358 6.230232 9.129793 7.161248 8.409787 4.770199 6.997553 8.540422 10.595604 4.454333 11.285886 6.903590 9.316138 5.709184 10.672990 4.003014 3.227931 11.507543 12.712894 2.615299 2.006878 12.887716 13.451343 6.667329 9.274261 7.848109 9.012805 5.849792 11.411599 4.720685 11.226553 13.304250 2.479148 13.612941 14.544385 3.103678 0.000000 C22H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,20,19,16,14,13,15,17,21,9,8,12,6,5,10,7,11,4,3,22,18,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:38OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s3s6;s4s5;s4;s7;s10;s5;s6;s11s13;s12s14;s7;s1s11;s10;s12;s17;s2s18s21;s19;s20s23;s8;s9;s13;s14;s15;s16;s17;s19;s20;s21;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8059572 0.1060438 0.0937134 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 77574 LenC2= 12298 LenP2D= 39528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -995.643024076343 -995.740532705444 -0.097508629101 -995.892257067864 -0.151724362419 -995.914194431020 -0.021937363156 -995.927400261903 -0.013205830883 -995.930012423273 -0.002612161370 -995.930072595274 -0.000060172001 -995.930097175523 -0.000024580249 -995.930097802982 -0.000000627459 -995.930097429396 0.000000373586 -995.930363406947 -0.000265977551 -995.930380499995 -0.000017093048 -995.930380424412 0.000000075583 -995.930380513489 -0.000000089077 -995.930380515447 -0.000000001959 -995.930380515863 -0.000000000415 -995.930380515904 -0.000000000041 -995.930380515882 0.000000000022 -995.930380516 18 9.909193218317e+02 -5.856846553475e+03 2.100519930301e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.06D+03 3.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.53D+02 1.89D+00. 114 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.69D+00 1.10D-01. 114 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.45D-03 2.73D-03. 98 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.66D-07 3.90D-05. 22 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.83D-11 5.66D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 8.95D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 578 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 552.863 -10.849 259.935 0.000 -0.002 91.047 1095.831 -12.153 620.868 0.000 -0.005 139.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5096.600S 2017-07-31T00:24:48.000+02:00 -18.81255 -18.79211 -9.97373 -9.96828 -9.92004 -9.92003 -9.91913 -9.91904 -9.91862 -9.91804 -9.91687 -9.91636 -9.91604 -9.90927 -9.90720 -9.90670 -9.90645 -9.90603 -9.90587 -9.90574 -9.90481 -9.90448 -9.90376 -9.90222 -0.99311 -0.96461 -0.80753 -0.79388 -0.77069 -0.74634 -0.72263 -0.71210 -0.69045 -0.68502 -0.66759 -0.65111 -0.64072 -0.59614 -0.57771 -0.56754 -0.55860 -0.55152 -0.52644 -0.52127 -0.49932 -0.48744 -0.46579 -0.46100 -0.44848 -0.43904 -0.42819 -0.41617 -0.40299 -0.40082 -0.38727 -0.38650 -0.38070 -0.37545 -0.37037 -0.36246 -0.36125 -0.35869 -0.34924 -0.33852 -0.33535 -0.32790 -0.31813 -0.31808 -0.31210 -0.30150 -0.29498 -0.29225 -0.28636 -0.28000 -0.26639 -0.25556 -0.23613 -0.22252 -0.20375 -0.18266 -0.17773 -0.08297 -0.06979 -0.05279 -0.02742 -0.02631 0.00606 0.01002 0.01746 0.05088 0.06267 0.08585 0.08629 0.09175 0.10168 0.11007 0.11252 0.12550 0.12945 0.13352 0.13796 0.14051 0.15062 0.15232 0.16123 0.16430 0.17349 0.19180 0.19981 0.20084 0.21163 0.21387 0.21886 0.22498 0.22776 0.23096 0.24306 0.24488 0.25031 0.25282 0.25373 0.26605 0.26611 0.27800 0.28516 0.28801 0.29067 0.30195 0.30628 0.31249 0.31410 0.32567 0.32768 0.32902 0.33188 0.34187 0.34305 0.34682 0.35480 0.35535 0.35826 0.36126 0.36548 0.36669 0.36942 0.37131 0.38042 0.38127 0.38668 0.39171 0.39593 0.39979 0.40356 0.40402 0.40909 0.41099 0.41349 0.41542 0.42257 0.43734 0.44267 0.44625 0.44901 0.46990 0.48570 0.49060 0.49314 0.50039 0.50218 0.50273 0.52165 0.53311 0.53317 0.54033 0.55361 0.55629 0.56219 0.57218 0.58493 0.60353 0.60693 0.61591 0.61622 0.62394 0.63557 0.64011 0.65687 0.66178 0.66978 0.67194 0.69256 0.69588 0.70794 0.72379 0.74343 0.75482 0.77203 0.79625 0.81830 0.83374 0.84167 0.86042 0.87098 0.88601 0.90432 0.90626 0.93048 0.93865 0.94830 0.95343 0.96906 0.98146 0.98701 0.99709 1.00580 1.01196 1.02196 1.04301 1.07863 1.08762 1.09600 1.10161 1.11809 1.13703 1.15010 1.16334 1.17745 1.18876 1.22434 1.22746 1.24527 1.26436 1.27931 1.28994 1.30138 1.32770 1.35947 1.41923 1.43750 1.45413 1.50867 1.52205 1.71556 1.75183 22.22872 22.40088 22.47457 22.49807 22.54954 22.56777 22.57715 22.59355 22.61664 22.64277 22.65790 22.68864 22.69990 22.71279 22.74836 22.75732 22.76882 22.77789 22.78497 22.80023 22.80867 22.83397 41.49893 41.52567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.437749 -0.485175 0.228656 0.245339 0.485910 0.504959 0.290720 -0.667519 -0.690855 0.191910 0.253015 0.417432 -0.497791 -0.511270 -0.436879 -0.480105 -0.404044 -0.029789 -0.367216 -0.435167 -0.376640 0.127936 -0.259854 -0.251190 0.228535 0.232981 0.242484 0.240806 0.274486 0.233741 0.225763 0.224749 0.238982 0.221678 0.227260 0.228743 0.390166 0.374994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.047584 -0.110182 0.228656 0.245339 0.485910 0.504959 0.290720 -0.438985 -0.457874 0.191910 0.253015 0.417432 -0.255307 -0.270464 -0.162393 -0.246364 -0.178281 -0.029789 -0.142468 -0.196185 -0.154962 0.127936 -0.032594 -0.022447 0.00000 -6.07026170e-01 1.00132850e+00 1.03567486e-04 5.52862736e+02 -1.08492819e+01 2.59935014e+02 4.19458371e-04 -2.08026788e-03 9.10474277e+01 -5.3377 -0.0013 -0.0008 -0.0005 5.5612 8.9435 32.6149 49.2315 92.8630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6147 49.2300 92.8625 106.8325 114.7468 163.7752 175.4056 195.3212 231.9793 250.7464 252.2099 287.2008 288.1990 290.5644 363.5363 367.6542 397.1056 421.7351 435.1515 452.7565 460.7076 479.6639 490.4280 507.6180 523.7701 529.2856 543.1693 550.5657 591.3825 595.3601 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